imazalil_CONF50_water

Title:	imazalil_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437079
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF50_water
Cl	0.623691	-1.046691	-2.218918
Cl	5.255849	-0.719391	0.437682
O	-1.073136	1.212545	1.162057
N	-2.848932	-0.922267	0.515969
N	-4.884223	-0.299935	1.095746
C	-0.696332	0.214666	0.247488
C	-1.418413	-1.086931	0.606573
C	0.797357	-0.000283	0.281448
C	1.479831	-0.582911	-0.782717
C	1.544233	0.346674	1.402890
C	-3.580275	-0.862499	-0.639506
C	-3.672679	-0.553521	1.519758
C	-1.864803	2.262284	0.624038
C	2.846716	-0.809074	-0.753193
C	2.910633	0.131275	1.465571
C	3.550277	-0.445522	0.381678
C	-4.834157	-0.487952	-0.258370
C	-1.114848	3.087575	-0.371200
C	-1.520465	3.266329	-1.621988
H	-0.982731	0.501441	-0.772002
H	-1.111293	-1.896146	-0.054977
H	-1.166422	-1.388083	1.623569
H	1.054631	0.801774	2.252130
H	-3.160720	-1.101746	-1.602885
H	-3.339781	-0.505867	2.544843
H	-2.788630	1.877290	0.175787
H	-2.152737	2.872700	1.482017
H	3.348446	-1.257453	-1.599198
H	3.463933	0.413606	2.350063
H	-5.700777	-0.352428	-0.885826
H	-0.200802	3.558552	-0.022485
H	-0.969055	3.885748	-2.317186
H	-2.425794	2.802573	-1.996958

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.735149
Cl2	C16	1.728328
O3	C6	1.405055
O3	C13	1.420617
N4	C7	1.442813
N4	C11	1.368779
N4	C12	1.349861
N5	C12	1.308408
N5	C17	1.368023
C6	H20	1.097098
C6	C8	1.509458
C6	C7	1.531175
C7	H21	1.089404
C7	H22	1.090171
C8	C9	1.392003
C8	C10	1.391343
C9	C14	1.385784
C10	H23	1.080757
C10	C15	1.384693
C11	H24	1.077666
C11	C17	1.363000
C12	H25	1.078838
C13	H26	1.096634
C13	H27	1.091623
C13	C18	1.494669
C14	H28	1.080972
C14	C16	1.383871
C15	C16	1.384436
C15	H29	1.080823
C17	H30	1.078470
C18	C19	1.327007
C18	H31	1.085772
C19	H33	1.084109
C19	H32	1.082143

Solvation input


CPCM Dielectric	-0.02475776Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09655476	Eh
Nuclear Repulsion	1652.08635800	Eh
Electronic Energy	-3299.18291277	Eh
One Electron Energy	-5540.27763038	Eh
Two Electron Energy	2241.09471762	Eh
Potential Energy	-3289.69599211	Eh
Kinetic Energy	1642.59943735	Eh
Virial Ratio	2.00273781
Dispersion correction	-0.017880518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.07606	24.44895	1.37288
y	11.82933	-11.78876	0.04057
z	3.36391	-3.75573	-0.39182
μ [Debye]			3.63039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09655476	Eh
Final Single Point Energy	-1647.11443528
CPCM Dielectric	-0.02475776	Eh
Nuclear Repulsion	1652.086358	Eh
Dispersion correction	-0.017880518	Eh

Report data

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